N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C21H22N6O3
PTK: 406.4378
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
406.4378
Monoisotopic mass
406.1753386
InChI
InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
InChI Key
InChIKey=SQQAPOSROFWHIB-UHFFFAOYSA-N
IUPAC Name
4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
Traditional IUPAC Name
4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILES
COC1=CC(NC2=NC=CC(NC3=CC=C4C(C)=NNC4=C3)=N2)=CC(OC)=C1OC
Độ hòa tan
1.84e-02 g/l
logP
3.18
logS
-4.3
pKa (strongest acidic)
13.16
pKa (Strongest Basic)
5.15
PSA
106.21 Å2
Refractivity
113.95 m3·mol-1
Polarizability
42.22 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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